@MOLECULE DB01331 45 47 1 SMALL USER_CHARGES @ATOM 1 S1 1.3994 -1.6266 0.7764 S.3 1 noname -0.1323 2 C1 1.5192 0.1131 0.1804 C.3 1 noname 0.1201 3 C2 1.9753 -2.6209 -0.6811 C.3 1 noname 0.0205 4 N1 1.0852 0.1563 -1.1508 N.3 1 noname 0.0701 5 C3 0.4320 1.1882 0.4326 C.3 1 noname 0.2261 6 C4 1.8525 -1.9154 -1.9590 C.2 1 noname 0.0255 7 C5 1.4263 -0.6558 -2.1461 C.2 1 noname 0.0406 8 C6 0.0446 1.0996 -1.0555 C.2 1 noname 0.1021 9 O1 1.0110 2.4914 0.6015 O.3 1 noname -0.3528 10 N2 -0.6887 0.8484 1.3441 N.3 1 noname -0.0512 11 C7 2.2258 -2.6451 -3.1309 C.3 1 noname 0.0817 12 C8 1.3392 -0.1869 -3.4198 C.2 1 noname 0.1024 13 O2 -0.7972 1.6202 -1.8189 O.2 1 noname -0.2713 14 C9 -0.0196 3.4414 0.8294 C.3 1 noname 0.0386 15 C10 -0.2796 1.2103 2.7250 C.2 1 noname 0.0510 16 O3 3.6063 -2.4429 -3.3946 O.3 1 noname -0.1991 17 O4 1.5042 1.0305 -3.6502 O.2 1 noname -0.2527 18 O5 1.0747 -1.0364 -4.4352 O.3 1 noname -0.2141 19 O6 0.8703 1.6161 3.0001 O.2 1 noname -0.2924 20 C11 -1.3813 1.0478 3.7965 C.3 1 noname 0.0559 21 C12 4.1845 -3.0383 -4.4593 C.2 1 noname 0.0438 22 C13 -0.8941 1.0191 5.1966 C.2 1 noname 0.0182 23 O7 5.3997 -2.8603 -4.6915 O.2 1 noname -0.2546 24 N3 3.4555 -3.8202 -5.2673 N.3 1 noname -0.0482 25 S2 -1.9183 0.9847 6.6226 S.3 1 noname -0.2228 26 C14 0.3946 0.9886 5.7586 C.2 1 noname -0.0219 27 C15 -0.7077 0.8757 7.8945 C.2 1 noname 0.0103 28 C16 0.4851 0.9147 7.1648 C.2 1 noname -0.0267 29 H1 2.5020 0.4853 0.4696 H 1 noname 0.0644 30 H2 3.0528 -2.7759 -0.6264 H 1 noname 0.0429 31 H3 1.3101 -3.4694 -0.8418 H 1 noname 0.0429 32 H4 -1.5730 0.4428 1.0728 H 1 noname 0.1345 33 H5 2.1039 -3.7029 -2.8977 H 1 noname 0.0622 34 H6 1.6804 -2.2046 -3.9655 H 1 noname 0.0622 35 H7 -0.1620 3.5726 1.9021 H 1 noname 0.0530 36 H8 0.2593 4.3947 0.3806 H 1 noname 0.0530 37 H9 -0.9471 3.0859 0.3806 H 1 noname 0.0530 38 H10 1.1556 -1.9412 -4.1248 H 1 noname 0.2217 39 H11 -2.0027 1.9413 3.7369 H 1 noname 0.0419 40 H12 -1.8238 0.0646 3.6363 H 1 noname 0.0419 41 H13 2.5410 -3.5184 -5.5719 H 1 noname 0.1295 42 H14 3.8205 -4.7113 -5.5719 H 1 noname 0.1295 43 H15 1.2853 1.0208 5.1311 H 1 noname 0.0634 44 H16 -0.6979 0.7954 8.9815 H 1 noname 0.0739 45 H17 1.4490 0.8885 7.6731 H 1 noname 0.0631 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 5 2 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 5 8 1 11 6 11 1 12 6 7 2 13 7 12 1 14 8 13 2 15 9 14 1 16 10 15 1 17 11 16 1 18 12 17 2 19 12 18 1 20 15 19 2 21 15 20 1 22 16 21 1 23 20 22 1 24 21 23 2 25 21 24 1 26 22 25 1 27 22 26 2 28 25 27 1 29 26 28 1 30 27 28 2 31 2 29 1 32 3 30 1 33 3 31 1 34 10 32 1 35 11 33 1 36 11 34 1 37 14 35 1 38 14 36 1 39 14 37 1 40 18 38 1 41 20 39 1 42 20 40 1 43 24 41 1 44 24 42 1 45 26 43 1 46 27 44 1 47 28 45 1 @SUBSTRUCTURE 1 noname 1